2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole

C22H17Cl3N4S — CID 66844158

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3(C)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3N4S/c1-12-18(20-26-27-21(30-20)22(2)9-10-22)28-29(17-8-7-15(24)11-16(17)25)19(12)13-3-5-14(23)6-4-13/h3-8,11H,9-10H2,1-2H3
InChIKeyKOCVTXVGDCQVIA-UHFFFAOYSA-N
MW475.83 g/mol
LogP7.38
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole (PubChem CID 66844158) has the molecular formula C22H17Cl3N4S and a molecular weight of 475.83 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
PubChem CID66844158
Molecular FormulaC22H17Cl3N4S
Molecular Weight475.83 g/mol
Exact Mass474.02
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
SMILESCc1c(-c2nnc(C3(C)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3N4S/c1-12-18(20-26-27-21(30-20)22(2)9-10-22)28-29(17-8-7-15(24)11-16(17)25)19(12)13-3-5-14(23)6-4-13/h3-8,11H,9-10H2,1-2H3
InChIKeyKOCVTXVGDCQVIA-UHFFFAOYSA-N
XLogP7.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole (CID 66844158) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole is Cc1c(-c2nnc(C3(C)CC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole?
The InChIKey is KOCVTXVGDCQVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4S/c1-12-18(20-26-27-21(30-20)22(2)9-10-22)28-29(17-8-7-15(24)11-16(17)25)19(12)13-3-5-14(23)6-4-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole has a molecular weight of 475.83 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 66844158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).